carbon monoxide;cobalt;4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide

C23H20Co2F3NO8S — CID 139250886

IUPACcarbon monoxide;cobalt;4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide
SMILESC#CCN(C(CCC)C(=C)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co]
InChIInChI=1S/C17H20F3NO2S.6CO.2Co/c1-5-7-16(14(4)17(18,19)20)21(12-6-2)24(22,23)15-10-8-13(3)9-11-15;6*1-2;;/h2,8-11,16H,4-5,7,12H2,1,3H3;;;;;;;;
InChIKeyFWZHDLBXGRCIKT-UHFFFAOYSA-N
MW645.34 g/mol
LogP3.68
Rot. Bonds7

About carbon monoxide;cobalt;4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide

carbon monoxide;cobalt;4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide (PubChem CID 139250886) has the molecular formula C23H20Co2F3NO8S and a molecular weight of 645.34 g/mol. Its IUPAC name is carbon monoxide;cobalt;4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide.

Molecular Properties

Compound Namecarbon monoxide;cobalt;4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide
PubChem CID139250886
Molecular FormulaC23H20Co2F3NO8S
Molecular Weight645.34 g/mol
Exact Mass644.95
IUPAC Namecarbon monoxide;cobalt;4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide
SMILESC#CCN(C(CCC)C(=C)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co]
InChIInChI=1S/C17H20F3NO2S.6CO.2Co/c1-5-7-16(14(4)17(18,19)20)21(12-6-2)24(22,23)15-10-8-13(3)9-11-15;6*1-2;;/h2,8-11,16H,4-5,7,12H2,1,3H3;;;;;;;;
InChIKeyFWZHDLBXGRCIKT-UHFFFAOYSA-N
XLogP3.68
TPSA156.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(4-fluorophenyl)-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]methyl]prop-2-enoate
CID 154718920
N-(3-ethoxy-2-hydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 102326688
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 54916389
N-(2,3-dihydroxypropyl)-4-methyl-N-prop-2-ynylbenzenesulfonamide
CID 135038237
N-ethynyl-4-methyl-N-propylbenzenesulfonamide
CID 12982566
4-butoxy-N-prop-2-ynyl-N-[(2R)-1-sulfanylpropan-2-yl]benzenesulfonamide
CID 59983819
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
4-methyl-N-[(1S,2R,3S,4R)-3-[(4-methylphenyl)sulfonyl-prop-2-ynylamino]-2-bicyclo[2.2.1]hept-5-enyl]-N-prop-2-ynylbenzenesulfonamide
CID 101451188
N-ethynyl-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 11356829
2-[carbamimidoyl-(4-methylphenyl)sulfonylamino]pentanamide
CID 68795343
4-methyl-N-(5-oxohex-2-ynyl)-N-prop-2-ynylbenzenesulfonamide
CID 102243154
N-butan-2-yl-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 112517569

Frequently Asked Questions

What is the IUPAC name of carbon monoxide;cobalt;4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide?
The IUPAC name of carbon monoxide;cobalt;4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide (CID 139250886) is carbon monoxide;cobalt;4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide.
What is the SMILES notation for carbon monoxide;cobalt;4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide?
The canonical SMILES for carbon monoxide;cobalt;4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide is C#CCN(C(CCC)C(=C)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co].[Co].
What is the InChIKey of carbon monoxide;cobalt;4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide?
The InChIKey is FWZHDLBXGRCIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO2S.6CO.2Co/c1-5-7-16(14(4)17(18,19)20)21(12-6-2)24(22,23)15-10-8-13(3)9-11-15;6*1-2;;/h2,8-11,16H,4-5,7,12H2,1,3H3;;;;;;;;.
What are the key properties of carbon monoxide;cobalt;4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide?
carbon monoxide;cobalt;4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide has a molecular weight of 645.34 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;cobalt;4-methyl-N-prop-2-ynyl-N-[2-(trifluoromethyl)hex-1-en-3-yl]benzenesulfonamide is sourced from PubChem (CID 139250886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).